methyl (2S,4R)-1-methyl-4-[(2S)-oxolane-2-amido]pyrrolidine-2-carboxylate

• ChemBase编号: 725516
• 分子式: C12H20N2O4
• 平均质量: 256.2982
• 单一同位素质量: 256.14230713
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)[C@H]2OCCC2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)[C@@H]1CCCO1
• InChI: InChI=1S/C12H20N2O4/c1-14-7-8(6-9(14)12(16)17-2)13-11(15)10-4-3-5-18-10/h8-10H,3-7H2,1-2H3,(H,13,15)/t8-,9+,10+/m1/s1
• InChIKey: IZINKRZPYZZYDC-UTLUCORTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-[(2S)-oxolane-2-amido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-[(2S)-oxolane-2-amido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-{[(2S)-tetrahydrofuran-2-ylcarbonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.093378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0138242
• LogD (pH = 7.4): -0.5702584
• Log P: -0.5603
• 摩尔折射率: 64.287 cm^3
• 极化性: 25.641914 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.49
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4